N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide

C22H24N2O3S — CID 58392847

IUPACN-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide
SMILESN#C[C@H](Cc1ccc(S(=O)(=O)c2ccccc2)cc1)NC(=O)C1CCCCC1
InChIInChI=1S/C22H24N2O3S/c23-16-19(24-22(25)18-7-3-1-4-8-18)15-17-11-13-21(14-12-17)28(26,27)20-9-5-2-6-10-20/h2,5-6,9-14,18-19H,1,3-4,7-8,15H2,(H,24,25)/t19-/m0/s1
InChIKeyFAUGJDDBUBEMDN-IBGZPJMESA-N
MW396.51 g/mol
LogP3.65
Rot. Bonds6

About N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide

N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide (PubChem CID 58392847) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide
PubChem CID58392847
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC NameN-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide
SMILESN#C[C@H](Cc1ccc(S(=O)(=O)c2ccccc2)cc1)NC(=O)C1CCCCC1
InChIInChI=1S/C22H24N2O3S/c23-16-19(24-22(25)18-7-3-1-4-8-18)15-17-11-13-21(14-12-17)28(26,27)20-9-5-2-6-10-20/h2,5-6,9-14,18-19H,1,3-4,7-8,15H2,(H,24,25)/t19-/m0/s1
InChIKeyFAUGJDDBUBEMDN-IBGZPJMESA-N
XLogP3.65
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide?
The IUPAC name of N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide (CID 58392847) is N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide is N#C[C@H](Cc1ccc(S(=O)(=O)c2ccccc2)cc1)NC(=O)C1CCCCC1.
What is the InChIKey of N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide?
The InChIKey is FAUGJDDBUBEMDN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O3S/c23-16-19(24-22(25)18-7-3-1-4-8-18)15-17-11-13-21(14-12-17)28(26,27)20-9-5-2-6-10-20/h2,5-6,9-14,18-19H,1,3-4,7-8,15H2,(H,24,25)/t19-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide?
N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide has a molecular weight of 396.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide is sourced from PubChem (CID 58392847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).